ChemSpider 2D Image | cinnamodial | C17H24O5

cinnamodial

  • Molecular FormulaC17H24O5
  • Average mass308.370 Da
  • Monoisotopic mass308.162384 Da
  • ChemSpider ID390806
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(-)-Cinnamodial
(1R,4S,4aS,8aS)-3,4-Diformyl-4-hydroxy-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl acetate [ACD/IUPAC Name]
(1R,4S,4aS,8aS)-3,4-Diformyl-4-hydroxy-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl-acetat [German] [ACD/IUPAC Name]
(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl acetate
1,2-Naphthalenedicarboxaldehyde, 4-(acetyloxy)-1,4,4a,5,6,7,8,8a-octahydro-1-hydroxy-5,5,8a-trimethyl-, (1S,4R,4aS,8aS)- [ACD/Index Name]
23599-45-3 [RN]
Acétate de (1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-triméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
cinnamodial
capsicodendrin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373458/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09638 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 426.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 148.8±22.2 °C
Index of Refraction: 1.527
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.91
ACD/KOC (pH 5.5): 979.64
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.91
ACD/KOC (pH 7.4): 979.59
Polar Surface Area: 81 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 261.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2999
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21477 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -8.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7924
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0662  (months      )
   Biowin4 (Primary Survey Model) :   3.5647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2560
   Biowin6 (MITI Non-Linear Model):   0.9648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4226
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 9.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9116 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.268 (BCF = 1.852)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+007  hours   (5.727E+005 days)
    Half-Life from Model Lake : 1.499E+008  hours   (6.248E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00431         2.06         1000       
   Water     39.6            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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